[2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate

C24H23NO5S — CID 87366748

IUPAC[2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate
SMILESC[C@@H](c1ccccc1)N1C[C@H](c2ccccc2OS(=O)(=O)c2ccccc2)OCC1=O
InChIInChI=1S/C24H23NO5S/c1-18(19-10-4-2-5-11-19)25-16-23(29-17-24(25)26)21-14-8-9-15-22(21)30-31(27,28)20-12-6-3-7-13-20/h2-15,18,23H,16-17H2,1H3/t18-,23+/m0/s1
InChIKeyCRINKFDRITVDMV-FDDCHVKYSA-N
MW437.52 g/mol
LogP4.12
Rot. Bonds6

About [2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate

[2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate (PubChem CID 87366748) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is [2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate.

Molecular Properties

Compound Name[2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate
PubChem CID87366748
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name[2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate
SMILESC[C@@H](c1ccccc1)N1C[C@H](c2ccccc2OS(=O)(=O)c2ccccc2)OCC1=O
InChIInChI=1S/C24H23NO5S/c1-18(19-10-4-2-5-11-19)25-16-23(29-17-24(25)26)21-14-8-9-15-22(21)30-31(27,28)20-12-6-3-7-13-20/h2-15,18,23H,16-17H2,1H3/t18-,23+/m0/s1
InChIKeyCRINKFDRITVDMV-FDDCHVKYSA-N
XLogP4.12
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate?
The IUPAC name of [2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate (CID 87366748) is [2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate.
What is the SMILES notation for [2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate?
The canonical SMILES for [2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate is C[C@@H](c1ccccc1)N1C[C@H](c2ccccc2OS(=O)(=O)c2ccccc2)OCC1=O.
What is the InChIKey of [2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate?
The InChIKey is CRINKFDRITVDMV-FDDCHVKYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-18(19-10-4-2-5-11-19)25-16-23(29-17-24(25)26)21-14-8-9-15-22(21)30-31(27,28)20-12-6-3-7-13-20/h2-15,18,23H,16-17H2,1H3/t18-,23+/m0/s1.
What are the key properties of [2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate?
[2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate has a molecular weight of 437.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-5-oxo-4-[(1S)-1-phenylethyl]morpholin-2-yl]phenyl] benzenesulfonate is sourced from PubChem (CID 87366748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).